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1 ******************************************************
* GAMESS VERSION = 31 OCT 1996 *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
*************** SILICON GRAPHICS VERSION *************
EXECUTION OF GAMESS BEGUN Mon Jul 7 11:30:44 1997
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $contrl scftyp=rhf exetyp=run runtyp=hessian $end
INPUT CARD> $basis gbasis=sto ngauss=3 $end
INPUT CARD> $data
INPUT CARD> methanol
INPUT CARD>C1
INPUT CARD> C 6.0 0.050065 0.665047 0.000000
INPUT CARD> O 8.0 0.050065 -0.767876 0.000000
INPUT CARD> H 1.0 -0.912101 -1.005927 0.000000
INPUT CARD> H 1.0 1.090132 0.995415 0.000000
INPUT CARD> H 1.0 -0.439468 1.081620 0.886605
INPUT CARD> H 1.0 -0.439468 1.081620 -0.886605
INPUT CARD> $end
750000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 3 POLAR=NONE
NDFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F
RUN TITLE
---------
methanol
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 0.0946091316 1.2567565990 0.0000000000
O 8.0 0.0946091316 -1.4510752325 0.0000000000
H 1.0 -1.7236209631 -1.9009263937 0.0000000000
H 1.0 2.0600507704 1.8810615941 0.0000000000
H 1.0 -0.8304741004 2.0439654228 1.6754405093
H 1.0 -0.8304741004 2.0439654228 -1.6754405093
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C O H H H H
1 C 0.0000000 1.4329230 * 1.9281902 * 1.0912756 * 1.0951000 * 1.0951000 *
2 O 1.4329230 * 0.0000000 0.9911769 * 2.0471772 * 2.1086362 * 2.1086362 *
3 H 1.9281902 * 0.9911769 * 0.0000000 2.8309551 * 2.3167440 * 2.3167440 *
4 H 1.0912756 * 2.0471772 * 2.8309551 * 0.0000000 1.7700779 * 1.7700779 *
5 H 1.0951000 * 2.1086362 * 2.3167440 * 1.7700779 * 0.0000000 1.7732100 *
6 H 1.0951000 * 2.1086362 * 2.3167440 * 1.7700779 * 1.7732100 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
C
1 S 1 71.616837 2.707814 ( 0.154329)
1 S 2 13.045096 2.618880 ( 0.535328)
1 S 3 3.530512 0.816191 ( 0.444635)
2 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916)
2 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684)
2 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957)
O
3 S 7 130.709321 4.251943 ( 0.154329)
3 S 8 23.808866 4.112294 ( 0.535328)
3 S 9 6.443608 1.281623 ( 0.444635)
4 L 10 5.033151 -0.239413 ( -0.099967) 1.675450 ( 0.155916)
4 L 11 1.169596 0.320234 ( 0.399513) 1.053568 ( 0.607684)
4 L 12 0.380389 0.241686 ( 0.700115) 0.166903 ( 0.391957)
H
5 S 13 3.425251 0.276934 ( 0.154329)
5 S 14 0.623914 0.267839 ( 0.535328)
5 S 15 0.168855 0.083474 ( 0.444635)
H
6 S 16 3.425251 0.276934 ( 0.154329)
6 S 17 0.623914 0.267839 ( 0.535328)
6 S 18 0.168855 0.083474 ( 0.444635)
H
7 S 19 3.425251 0.276934 ( 0.154329)
7 S 20 0.623914 0.267839 ( 0.535328)
7 S 21 0.168855 0.083474 ( 0.444635)
H
8 S 22 3.425251 0.276934 ( 0.154329)
8 S 23 0.623914 0.267839 ( 0.535328)
8 S 24 0.168855 0.083474 ( 0.444635)
TOTAL NUMBER OF SHELLS = 8
TOTAL NUMBER OF BASIS FUNCTIONS = 14
NUMBER OF ELECTRONS = 18
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9
NUMBER OF OCCUPIED ORBITALS (BETA ) = 9
TOTAL NUMBER OF ATOMS = 6
THE NUCLEAR REPULSION ENERGY IS 39.9756268991
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 14
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =UNIQUE
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY= 750000 TIMLIM= 36000.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=NXTVAL
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
SOSCF IN EFFECT
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 0 NORDER= 0 SCHWRZ= T
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DUP
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.10 TOTAL CPU TIME = 0.1 ( 0.0 MIN) IS 10.05 PERCENT OF REAL TIME OF 1.0
---------------------------------
HESSIAN MATRIX CONTROL PARAMETERS
---------------------------------
METHOD=ANALYTIC NVIB = 1 VIBSIZ= 0.01000
RDHESS= F PURIFY= F PRTIFC= F
VIBANL= T DECOMP= F PROJCT= F
SCLFAC= 1.00000 PRTSCN= F NPRT = 0
PULCOR= F NPUN = 0 REDOVB= T
THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES:
298.15000
------------------------------
CPHF RESPONSE SOLUTION OPTIONS
------------------------------
POLAR = F NWORD = 0
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) IS 12.77 PERCENT OF REAL TIME OF 1.0
GUESS OPTIONS
-------------
GUESS =HUCKEL
NORB = 0 NORDER= 0
TOLZ = 1.0E-08 TOLE = 1.0E-05
MIX = F PRTMO = F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 5824 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
9 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
3=A 4=A 5=A 6=A 7=A 8=A
9=A 10=A 11=A 12=A 13=A 14=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.2 ( 0.0 MIN) IS 15.49 PERCENT OF REAL TIME OF 1.0
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 74437 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 105 INTEGRALS, T= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 80
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 504
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 930
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1497
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2592
SCHWARZ INEQUALITY TEST SKIPPED 13 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 3939
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.16 TOTAL CPU TIME = 0.3 ( 0.0 MIN) IS 31.54 PERCENT OF REAL TIME OF 1.0
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 39.9756268991
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY CONV= 1.00E-05
SOSCF WILL OPTIMIZE 45 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 31748 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -113.322834059 -113.322834059 0.588828850 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -113.533909190 -0.211075131 0.185194870 0.059462549
3 2 0 -113.547838684 -0.013929495 0.077285837 0.015255065
4 3 0 -113.549155488 -0.001316804 0.004674219 0.001880224
5 4 0 -113.549188007 -0.000032519 0.002791783 0.000952106
6 5 0 -113.549193098 -0.000005091 0.000167095 0.000082759
7 6 0 -113.549193139 -0.000000041 0.000035667 0.000012984
8 7 0 -113.549193142 -0.000000002 0.000006785 0.000002698
9 8 0 -113.549193142 0.000000000 0.000001670 0.000000572
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -113.5491931416 AFTER 9 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5 6 7 8 9 10
-20.2633 -11.0858 -1.2785 -0.8770 -0.6109 -0.5713 -0.5171 -0.4186 -0.3594 0.5728
A A A A A A A A A A
1 C 1 S 0.000517 0.992152 -0.082486 -0.203976 0.004804 0.000000 -0.013983 0.018890 0.000000 -0.043041
2 C S -0.004212 0.036168 0.210537 0.608669 0.005944 0.000000 0.088406 -0.079062 0.000000 0.177535
3 C X -0.000143 0.000157 -0.007116 0.006294 0.379939 0.000000 -0.372409 -0.234391 0.000000 0.081952
4 C Y 0.003948 0.000973 -0.098385 0.106740 -0.217223 0.000000 -0.397926 0.244773 0.000000 -0.706253
5 C Z 0.000000 0.000000 0.000000 0.000000 0.000000 0.538507 0.000000 0.000000 -0.186076 0.000000
6 O 2 S 0.994222 0.000422 -0.224689 0.073487 -0.043497 0.000000 0.016677 -0.084861 0.000000 0.124224
7 O S 0.025641 -0.004242 0.808400 -0.307531 0.213843 0.000000 -0.079009 0.443306 0.000000 -0.785374
8 O X -0.003196 -0.000367 -0.088255 0.074066 0.431272 0.000000 0.077653 0.557103 0.000000 0.590109
9 O Y 0.002364 -0.002836 0.074916 0.162288 0.168622 0.000000 0.482461 -0.405336 0.000000 -0.401108
10 O Z 0.000000 0.000000 0.000000 0.000000 0.000000 0.373048 0.000000 0.000000 0.921808 0.000000
11 H 3 S -0.005696 -0.001098 0.145371 -0.143682 -0.347034 0.000000 -0.240606 -0.298626 0.000000 0.798805
12 H 4 S 0.000318 -0.006942 0.026429 0.197883 0.210607 0.000000 -0.407010 -0.234858 0.000000 -0.032659
13 H 5 S 0.000309 -0.006880 0.026230 0.197936 -0.198841 0.357718 0.040882 0.199476 -0.263334 0.131081
14 H 6 S 0.000309 -0.006880 0.026230 0.197936 -0.198841 -0.357718 0.040882 0.199476 0.263334 0.131081
11 12 13 14
0.6507 0.6969 0.7231 0.7346
A A A A
1 C 1 S 0.071040 0.000000 -0.117002 -0.202274
2 C S -0.374900 0.000000 0.777946 1.245431
3 C X 0.732014 0.000000 -0.563709 0.594569
4 C Y 0.500450 0.000000 0.628797 0.027958
5 C Z 0.000000 1.105871 0.000000 0.000000
6 O 2 S -0.006897 0.000000 0.019192 0.018084
7 O S 0.022752 0.000000 -0.129984 -0.097704
8 O X 0.304403 0.000000 0.440576 -0.276804
9 O Y 0.613409 0.000000 0.252922 -0.424523
10 O Z 0.000000 -0.174238 0.000000 0.000000
11 H 3 S 0.552661 0.000000 0.493933 -0.260159
12 H 4 S -0.645187 0.000000 0.012553 -1.067623
13 H 5 S 0.344439 -0.849601 -0.766605 -0.294760
14 H 6 S 0.344439 0.849601 -0.766605 -0.294760
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.4 ( 0.0 MIN) IS 39.16 PERCENT OF REAL TIME OF 1.0
-----------------
ENERGY COMPONENTS
-----------------
ONE ELECTRON ENERGY = -235.0856804042 NUCLEUS-ELECTRON POTENTIAL ENERGY = -347.6960133840
TWO ELECTRON ENERGY = 81.5608603635 ELECTRON-ELECTRON POTENTIAL ENERGY = 81.5608603635
NUCLEAR REPULSION ENERGY = 39.9756268991 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 39.9756268991
------------------ ------------------
TOTAL ENERGY = -113.5491931416 TOTAL POTENTIAL ENERGY = -226.1595261214
TOTAL KINETIC ENERGY = 112.6103329798
WAVEFUNCTION NORMALIZATION = 1.0000000000 VIRIAL RATIO (V/T) = 2.0083372470
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5 6 7 8 9
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1 -0.000523 2.003258 0.276340 1.031055 0.629016 0.923256 0.809849 0.301222 0.097976
2 2.001144 -0.000365 1.527897 0.250921 0.672005 0.346620 0.619165 1.236522 1.626268
3 -0.000629 -0.000024 0.167444 0.063061 0.311577 0.000000 0.118613 0.165985 0.000000
4 0.000003 -0.000968 0.009323 0.221036 0.133711 0.000000 0.446867 0.120359 0.000000
5 0.000003 -0.000951 0.009497 0.216964 0.126846 0.365062 0.002752 0.087956 0.137878
6 0.000003 -0.000951 0.009497 0.216964 0.126846 0.365062 0.002752 0.087956 0.137878
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99235 1.98505
2 C S 1.18253 1.03217
3 C X 1.04261 1.06209
4 C Y 0.83273 0.87542
5 C Z 1.02123 1.04461
6 O 2 S 1.99781 1.99608
7 O S 1.83834 1.71502
8 O X 1.29075 1.30700
9 O Y 1.18040 1.20648
10 O Z 1.97289 1.97347
11 H 3 S 0.82603 0.87875
12 H 4 S 0.93033 0.96497
13 H 5 S 0.94601 0.97945
14 H 6 S 0.94601 0.97945
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5 6
1 4.7179782
2 0.2634821 7.8111292
3 -0.0418158 0.2525023 0.6186247
4 0.3793935 -0.0178607 0.0036500 0.6101499
5 0.3762046 -0.0145375 -0.0034667 -0.0225001 0.6364403
6 0.3762046 -0.0145375 -0.0034667 -0.0225001 -0.0261330 0.6364403
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.071447 -0.071447 5.999332 0.000668
2 O 8.280178 -0.280178 8.198056 -0.198056
3 H 0.826028 0.173972 0.878746 0.121254
4 H 0.930332 0.069668 0.964967 0.035033
5 H 0.946008 0.053992 0.979449 0.020551
6 H 0.946008 0.053992 0.979449 0.020551
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.433 0.999 1 4 1.091 0.979 1 5 1.095 0.972
1 6 1.095 0.972 2 3 0.991 0.950
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.933 3.933 0.000
2 O 1.994 1.994 0.000
3 H 0.970 0.970 0.000
4 H 0.995 0.995 0.000
5 H 0.997 0.997 0.000
6 H 0.997 0.997 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.041019 -0.125798 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
-1.236080 0.865702 0.000000 1.509084
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.4 ( 0.0 MIN) IS 41.67 PERCENT OF REAL TIME OF 1.0
-------------------------------
PARTIAL INTEGRAL TRANSFORMATION
-------------------------------
NUMBER OF CORE MOLECULAR ORBITALS = 0
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 9
TOTAL NUMBER OF MOLECULAR ORBITALS = 14
TOTAL NUMBER OF ATOMIC ORBITALS = 14
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
AO INTEGRALS WILL BE READ IN FROM DISK...
# OF WORDS AVAILABLE = 750000
# OF WORDS NEEDED = 74142 FOR IN MEMORY TRANSFORMATION
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2723
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.5 ( 0.0 MIN) IS 46.93 PERCENT OF REAL TIME OF 1.0
---------------------------------------------
1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS
---------------------------------------------
...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
STEP CPU TIME = 0.43 TOTAL CPU TIME = 0.9 ( 0.0 MIN) IS 45.16 PERCENT OF REAL TIME OF 2.0
----------------------------------------------
TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS
----------------------------------------------
62884 WORDS REQUIRED, 750000 WORDS AVAILABLE
...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
STEP CPU TIME = 5.14 TOTAL CPU TIME = 6.0 ( 0.1 MIN) IS 86.29 PERCENT OF REAL TIME OF 7.0
-------------------------------------------
COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK
-------------------------------------------
THE CPHF HAS 45 INDEPENDENT ORBITAL ROTATIONS.
CHOOSING IN MEMORY CPHF ALGORITHM
-FA- WILL USE 3174 WORDS,
-TA- WILL USE 6089 WORDS,
-FCK- WILL USE 34840 WORDS,
-WXY- AND -YA- WILL USE 33400 WORDS,
THERE ARE 750000 WORDS AVAILABLE.
TIME FOR -FA- = 0.002
TIME FOR -TA- = 0.008
TIME FOR -FCK- = 0.010
TIME FOR -WXY- = 0.003
TIME FOR -YA- = 0.004
...... DONE WITH CPHF CONTRIBUTIONS ......
STEP CPU TIME = 0.04 TOTAL CPU TIME = 6.1 ( 0.1 MIN) IS 86.89 PERCENT OF REAL TIME OF 7.0
---------------
ENERGY GRADIENT
---------------
ATOM E'X E'Y E'Z
1 C 0.000276801 0.000081535 0.000000000
2 O -0.000029757 0.000195200 0.000000000
3 H -0.000060097 -0.000130709 0.000000000
4 H -0.000151273 -0.000077822 0.000000000
5 H -0.000017837 -0.000034102 0.000045188
6 H -0.000017837 -0.000034102 -0.000045188
-------------------------------
CARTESIAN FORCE CONSTANT MATRIX
-------------------------------
1 2 3
C O H
X Y Z X Y Z X Y Z
1 C X 0.87638968 0.00423635 0.00000000 -0.13220030 0.05607771 0.00000000 -0.00036217 -0.07640947 0.00000000
Y 0.00423635 0.77983204 0.00000000 -0.04846242 -0.41051242 0.00000000 0.03049188 -0.02685075 0.00000000
Z 0.00000000 0.00000000 0.80626277 0.00000000 0.00000000 -0.07030117 0.00000000 0.00000000 -0.00332006
2 O X -0.13220030 -0.04846242 0.00000000 0.72327218 0.11937421 0.00000000 -0.60898575 -0.06453747 0.00000000
Y 0.05607771 -0.41051242 0.00000000 0.11937421 0.59100112 0.00000000 -0.17132421 -0.09637122 0.00000000
Z 0.00000000 0.00000000 -0.07030117 0.00000000 0.00000000 0.05355551 0.00000000 0.00000000 -0.00390935
3 H X -0.00036217 0.03049188 0.00000000 -0.60898575 -0.17132421 0.00000000 0.60399521 0.13836841 0.00000000
Y -0.07640947 -0.02685075 0.00000000 -0.06453747 -0.09637122 0.00000000 0.13836841 0.12672502 0.00000000
Z 0.00000000 0.00000000 -0.00332006 0.00000000 0.00000000 -0.00390935 0.00000000 0.00000000 0.00445663
4 H X -0.42818912 -0.10120794 0.00000000 0.00755804 -0.00442046 0.00000000 0.00203277 0.00262033 0.00000000
Y -0.09714372 -0.10486450 0.00000000 -0.05053766 -0.01309709 0.00000000 -0.00010943 -0.01157202 0.00000000
Z 0.00000000 0.00000000 -0.08365618 0.00000000 0.00000000 0.00205018 0.00000000 0.00000000 0.00141545
5 H X -0.15781905 0.05747106 0.13181721 0.00517791 0.00014638 -0.00180350 0.00165996 -0.00002090 -0.00194487
Y 0.05661957 -0.11880219 -0.10813520 0.02208167 -0.03551019 -0.03489946 0.00128667 0.00403448 -0.00041898
Z 0.13140788 -0.10165864 -0.32449268 -0.00162351 -0.00284426 0.00930241 -0.00086800 0.00041361 0.00067866
6 H X -0.15781905 0.05747106 -0.13181721 0.00517791 0.00014638 0.00180350 0.00165996 -0.00002090 0.00194487
Y 0.05661957 -0.11880219 0.10813520 0.02208167 -0.03551019 0.03489946 0.00128667 0.00403448 0.00041898
Z -0.13140788 0.10165864 -0.32449268 0.00162351 0.00284426 0.00930241 0.00086800 -0.00041361 0.00067866
4 5 6
H H H
X Y Z X Y Z X Y Z
4 H X 0.43922220 0.11458884 0.00000000 -0.01031195 -0.00579038 -0.00694899 -0.01031195 -0.00579038 0.00694899
Y 0.11458884 0.11537899 0.00000000 0.01660098 0.00707731 0.00132443 0.01660098 0.00707731 -0.00132443
Z 0.00000000 0.00000000 0.06908975 0.03673675 0.01251265 0.00555040 -0.03673675 -0.01251265 0.00555040
5 H X -0.01031195 0.01660098 0.03673675 0.14876125 -0.06568128 -0.14338649 0.01253187 -0.00851625 -0.02141910
Y -0.00579038 0.00707731 0.01251265 -0.06568128 0.13330336 0.11685293 -0.00851625 0.00989722 0.01408806
Z -0.00694899 0.00132443 0.00555040 -0.14338649 0.11685293 0.32971920 0.02141910 -0.01408806 -0.02075800
6 H X -0.01031195 0.01660098 -0.03673675 0.01253187 -0.00851625 0.02141910 0.14876125 -0.06568128 0.14338649
Y -0.00579038 0.00707731 -0.01251265 -0.00851625 0.00989722 -0.01408806 -0.06568128 0.13330336 -0.11685293
Z 0.00694899 -0.00132443 0.00555040 -0.02141910 0.01408806 -0.02075800 0.14338649 -0.11685293 0.32971920
------------------------
DIPOLE DERIVATIVE TENSOR
------------------------
ATOM UX UY UZ
C D/DX 0.643453634 0.350570728 0.000000000
D/DY 0.341700347 1.512535207 0.000000000
D/DZ 0.000000000 0.000000000 1.313915306
O D/DX 0.167505125 -0.230024175 0.000000000
D/DY 0.029722086 -1.670023423 0.000000000
D/DZ 0.000000000 0.000000000 -2.368493879
H D/DX -0.770779785 -0.276004758 0.000000000
D/DY -0.130947044 0.691551846 0.000000000
D/DZ 0.000000000 0.000000000 1.374008424
H D/DX -0.080399864 -0.061920759 0.000000000
D/DY -0.046607642 0.018806632 0.000000000
D/DZ 0.000000000 0.000000000 0.196060324
H D/DX 0.020110445 0.108689482 0.208841773
D/DY -0.096933874 -0.276435131 0.046395274
D/DZ 0.160811494 -0.117840327 -0.257745087
H D/DX 0.020110445 0.108689482 -0.208841773
D/DY -0.096933874 -0.276435131 -0.046395274
D/DZ -0.160811494 0.117840327 -0.257745087
THE DIPOLE DERIVATIVE MATRIX IS IN DEBYE/ANGSTROM
--------------------------------------------------------
NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION
--------------------------------------------------------
ATOMIC WEIGHTS (AMU)
1 C 12.00000
2 O 15.99491
3 H 1.00782
4 H 1.00782
5 H 1.00782
6 H 1.00782
MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS.
FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2
1 2 3 4 5 6 7 8 9
FREQUENCY: 12.27 11.35 0.02 0.02 0.02 9.61 399.16 1208.54 1308.32
INTENSITY: 0.34706 0.10607 0.00000 0.00000 0.00000 0.08919 1.77537 0.42687 0.11772
1 C X 0.00000000 0.15793107 -0.17670221 -0.00002069 -0.00080614 0.00000000 0.00000000 -0.08373887 0.00000000
Y 0.00000000 -0.00610046 0.00080616 0.00000051 -0.17670251 0.00000000 0.00000000 -0.03630686 0.00000000
Z -0.11333778 0.00000000 0.00002069 -0.17670435 -0.00000042 0.11488132 -0.00397746 0.00000000 -0.11836253
2 O X 0.00000000 -0.15140710 -0.17670279 -0.00002069 -0.00080619 0.00000000 0.00000000 0.02001292 0.00000000
Y 0.00000000 -0.00611823 0.00080616 0.00000051 -0.17670251 0.00000000 0.00000000 0.06390963 0.00000000
Z 0.12852055 0.00000000 0.00002069 -0.17670439 -0.00000042 -0.09113367 0.06004746 0.00000000 0.05323726
3 H X 0.00000000 -0.20273805 -0.17670288 -0.00002069 -0.00080620 0.00000000 0.00000000 0.14785222 0.00000000
Y 0.00000000 0.20144159 0.00080654 0.00000051 -0.17670247 0.00000000 0.00000000 -0.42202355 0.00000000
Z -0.17615152 0.00000000 0.00002069 -0.17670336 -0.00000042 -0.45506684 -0.85002409 0.00000000 0.01813095
4 H X 0.00000000 0.22934769 -0.17670207 -0.00002069 -0.00080613 0.00000000 0.00000000 0.10931684 0.00000000
Y 0.00000000 -0.23091129 0.00080574 0.00000051 -0.17670254 0.00000000 0.00000000 -0.63620238 0.00000000
Z 0.20401339 0.00000000 0.00002069 -0.17670547 -0.00000042 0.52374661 -0.28424200 0.00000000 0.21540231
5 H X -0.31777180 0.24794131 -0.17670204 -0.00001973 -0.00080613 -0.30767897 0.22814166 0.21113791 0.02550831
Y 0.14950958 0.09960419 0.00080635 0.00000049 -0.17670249 -0.12748326 0.02505172 0.23811676 -0.58209810
Z -0.35904533 0.00002409 0.00002069 -0.17670381 -0.00000042 0.00489813 0.11431427 0.03634792 0.16543771
6 H X 0.31777180 0.24794131 -0.17670204 -0.00002165 -0.00080613 0.30767897 -0.22814166 0.21113791 -0.02550831
Y -0.14950958 0.09960419 0.00080635 0.00000054 -0.17670249 0.12748326 -0.02505172 0.23811676 0.58209810
Z -0.35904533 -0.00002409 0.00002069 -0.17670381 -0.00000042 0.00489813 0.11431427 -0.03634792 0.16543771
TRANS. SAYVETZ X 0.00000000 0.00001059 -5.65911150 -0.00066260 -0.02581849 0.00000000 0.00000000 0.00000000 0.00000000
Y 0.00000000 0.00000081 0.02581849 0.00001645 -5.65911154 0.00000000 0.00000000 0.00000000 0.00000000
Z -0.00000852 0.00000000 0.00066267 -5.65917040 -0.00001342 -0.00000888 0.00000000 0.00000000 0.00000000
TOTAL 0.00000852 0.00001062 5.65917043 5.65917043 5.65917043 0.00000888 0.00000000 0.00000000 0.00000000
ROT. SAYVETZ X -5.95210646 0.00000000 0.00000000 -0.00000071 0.00000000 6.16315905 0.02230507 0.00000000 0.00035309
Y -2.46954322 0.00000000 0.00000000 0.00000827 0.00000000 -2.90126858 -0.01098764 0.00000000 0.00117734
Z 0.00000000 -8.75285388 -0.00001637 0.00000000 -0.00000133 0.00000000 0.00000000 0.00264651 0.00000000
TOTAL 6.44408372 8.75285388 0.00001637 0.00000830 0.00000133 6.81189319 0.02486453 0.00264651 0.00122914
10 11 12 13 14 15 16 17 18
FREQUENCY: 1316.84 1722.95 1769.09 1814.34 1830.48 3516.54 3679.37 3716.46 4227.32
INTENSITY: 0.05352 0.35567 0.09617 0.05164 0.04489 0.15890 0.24763 0.03728 0.58799
1 C X -0.01875046 0.08997911 0.02992644 0.00000000 0.04999107 -0.00754515 0.00000000 -0.09080669 0.00304796
Y 0.17375328 -0.01333401 0.13059577 0.00000000 -0.02660092 0.05096819 0.00000000 -0.00220943 -0.00447257
Z 0.00000000 0.00000000 0.00000000 -0.06171733 0.00000000 0.00000000 -0.09072595 0.00000000 0.00000000
2 O X 0.00360324 -0.06594482 -0.00846461 0.00000000 0.01239750 -0.00005541 0.00000000 0.00197697 0.05813582
Y -0.15818007 0.04158060 -0.00727003 0.00000000 -0.00402034 0.00048333 0.00000000 0.00027022 0.01882513
Z 0.00000000 0.00000000 0.00000000 -0.00571542 0.00000000 0.00000000 0.00001382 0.00000000 0.00000000
3 H X -0.00358364 0.15495168 0.01938927 0.00000000 -0.00976311 -0.00386592 0.00000000 -0.02083803 -0.93440083
Y -0.21186925 -0.78297280 -0.13181377 0.00000000 0.08799571 -0.00915826 0.00000000 0.00503302 -0.24324154
Z 0.00000000 0.00000000 0.00000000 -0.00339568 0.00000000 0.00000000 0.00390936 0.00000000 0.00000000
4 H X 0.01630501 -0.01541544 0.22725656 0.00000000 0.11114440 -0.44531568 0.00000000 0.79589964 -0.01401929
Y 0.07175390 0.36079630 -0.47494761 0.00000000 -0.24401580 -0.14358315 0.00000000 0.24873576 -0.00326959
Z 0.00000000 0.00000000 0.00000000 0.71962214 0.00000000 0.00000000 -0.00559112 0.00000000 0.00000000
5 H X 0.07667556 -0.08215511 -0.23431771 0.39413566 -0.44668685 0.26994992 -0.30402368 0.13739106 -0.00526447
Y 0.29084833 -0.03948589 -0.41641979 0.23646664 0.26827917 -0.23089948 0.24925995 -0.11587500 0.00049843
Z -0.00264070 -0.08116671 0.11164696 0.05466954 -0.40534989 -0.49458419 0.54086038 -0.25839945 0.00665728
6 H X 0.07667556 -0.08215511 -0.23431771 -0.39413566 -0.44668685 0.26994992 0.30402368 0.13739106 -0.00526447
Y 0.29084833 -0.03948589 -0.41641979 -0.23646664 0.26827917 -0.23089948 -0.24925995 -0.11587500 0.00049843
Z 0.00264070 0.08116671 -0.11164696 0.05466954 0.40534989 0.49458419 0.54086038 0.25839945 -0.00665728
TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 -0.00069658 0.00000000 0.00000000 -0.00013051 0.00000000 0.00000000
Y 0.00000000 0.00000000 0.00000000 0.00131020 0.00000000 0.00000000 0.00003195 0.00000000 0.00000000
Z 0.00077882 0.00006862 0.00113371 0.00000000 -0.00011668 0.00006061 0.00000000 0.00007907 -0.00018019
TOTAL 0.00077882 0.00006862 0.00113371 0.00148386 0.00011668 0.00006061 0.00013436 0.00007907 0.00018019
REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J. CHEM. PHYS., 7, 383-389 (1939).
NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO
SUM ON I M(I) * ( X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K) ) = DELTA(J,K)
-------------------------------
THERMOCHEMISTRY AT T= 298.15 K
-------------------------------
USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
P= 1.01325E+05 PASCAL.
ALL FREQUENCIES ARE SCALED BY 1.00000
THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
14.34469 73.58404 76.61246
THE ROTATIONAL SYMMETRY NUMBER IS 1.0
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.060393 HARTREE/MOLECULE 13254.701331 CM**-1/MOLECULE
37.897131 KCAL/MOL 158.561595 KJ/MOL
Q LN Q
ELEC. 1.00000E+00 0.000000
TRANS. 7.12381E+06 15.778953
ROT. 3.21906E+03 8.076843
VIB. 1.17904E+00 0.164703
TOT. 2.70377E+10 24.020499
E H G CV CP S
KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K
ELEC. 0.000 0.000 0.000 0.000 0.000 0.000
TRANS. 3.718 6.197 -39.115 12.472 20.786 151.979
ROT. 3.718 3.718 -20.022 12.472 12.472 79.626
VIB. 159.490 159.490 158.153 8.636 8.636 4.484
TOTAL 166.927 169.406 99.016 33.579 41.893 236.088
E H G CV CP S
KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
ELEC. 0.000 0.000 0.000 0.000 0.000 0.000
TRANS. 0.889 1.481 -9.349 2.981 4.968 36.324
ROT. 0.889 0.889 -4.785 2.981 2.981 19.031
VIB. 38.119 38.119 37.800 2.064 2.064 1.072
TOTAL 39.896 40.489 23.665 8.026 10.013 56.426
......END OF NORMAL COORDINATE ANALYSIS......
STEP CPU TIME = 0.05 TOTAL CPU TIME = 6.1 ( 0.1 MIN) IS 87.61 PERCENT OF REAL TIME OF 7.0
100000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 7 11:30:51 1997
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